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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 11:03:32 UTC

Update Date

2021-09-26 23:05:49 UTC

HMDB ID

HMDB0252914

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Gonane

Description

Gonane belongs to the class of organic compounds known as steroids and steroid derivatives. Steroids and steroid derivatives are compounds based on the cyclopenta[a]phenanthrene carbon skeleton, partially or completely hydrogenated; there are usually methyl groups at C-10 and C-13, and often an alkyl group at C-17. By extension, one or more bond scissions, ring expansions and/or ring contractions of the skeleton may have occurred. Based on a literature review a significant number of articles have been published on Gonane. This compound has been identified in human blood as reported by (PMID: 31557052 ). Gonane is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Gonane is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

HMDB0252914
     RDKit          3D
Gonane
 45 48  0  0  0  0  0  0  0  0999 V2000
    4.3598   -0.1092   -0.2398 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7636    1.2423   -0.0936 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4041    1.1377    0.5047 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5364    0.3678   -0.5008 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0280   -1.0282   -0.5372 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4279   -1.2489   -0.1319 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1310   -1.8606    0.3922 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2140   -1.9286   -0.2471 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7951   -0.5781   -0.4196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0131   -0.4027    0.4499 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1178   -1.3585    0.0745 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3175   -0.5356   -0.2748 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8678    0.8886   -0.4004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5901    0.9522    0.4481 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7677    2.0768    0.0038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5368    1.7625   -0.7707 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1283    0.5567   -0.1066 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1642   -0.2106    0.5463 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9373   -0.1356   -1.2102 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3758    1.9040    0.5864 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7204    1.8073   -1.0570 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9624    2.1299    0.7260 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4387    0.4954    1.4114 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7054    0.8803   -1.4854 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8176   -1.4455   -1.5655 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4872   -1.6743    0.9131 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8439   -2.0813   -0.7750 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5849   -2.8342    0.6088 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0432   -1.2627    1.3278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8703   -2.6313    0.3365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0797   -2.4514   -1.2391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1607   -0.4881   -1.4839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6892   -0.6959    1.4889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8299   -1.9947   -0.8001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3967   -2.0477    0.8952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7516   -0.8378   -1.2567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1423   -0.6334    0.4622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6503    1.2173   -1.4153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6384    1.5737    0.0263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9668    1.1710    1.4920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4524    2.7234    0.8760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3801    2.7830   -0.6325 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1221    2.6235   -0.8457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8068    1.4213   -1.8105 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0533    0.7604    1.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
  6  1  1  0
 17  9  1  0
 17  4  1  0
 14 10  1  0
  1 18  1  0
  1 19  1  0
  2 20  1  0
  2 21  1  0
  3 22  1  0
  3 23  1  0
  4 24  1  0
  5 25  1  0
  6 26  1  0
  6 27  1  0
  7 28  1  0
  7 29  1  0
  8 30  1  0
  8 31  1  0
  9 32  1  0
 10 33  1  0
 11 34  1  0
 11 35  1  0
 12 36  1  0
 12 37  1  0
 13 38  1  0
 13 39  1  0
 14 40  1  0
 15 41  1  0
 15 42  1  0
 16 43  1  0
 16 44  1  0
 17 45  1  0
M  END

  Mrv1652309112113032D          

 17 20  0  0  0  0            999 V2000
    6.4511    0.5577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1708   -0.2182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3587   -0.3634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8269    0.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1072    1.0432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9193    1.1884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5754    1.6739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7633    1.5287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4830    0.7528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0148    0.1221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7345   -0.6539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9224   -0.7991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3905   -0.1684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6708    0.6076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0195    1.1139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3367    0.6509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5660   -0.1416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  4 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
  9 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 13 17  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0252914

> <DATABASE_NAME>
hmdb

> <SMILES>
C1CC2CCC3C(CCC4CCCCC34)C2C1

> <INCHI_IDENTIFIER>
InChI=1S/C17H28/c1-2-6-14-12(4-1)8-10-17-15-7-3-5-13(15)9-11-16(14)17/h12-17H,1-11H2

> <INCHI_KEY>
UACIBCPNAKBWHX-UHFFFAOYSA-N

> <FORMULA>
C17H28

> <MOLECULAR_WEIGHT>
232.411

> <EXACT_MASS>
232.219100902

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_POLARIZABILITY>
30.251665013159915

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecane

> <ALOGPS_LOGP>
5.71

> <JCHEM_LOGP>
5.221192185

> <ALOGPS_LOGS>
-6.60

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
72.49600000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.87e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecane

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0252914
     RDKit          3D
Gonane
 45 48  0  0  0  0  0  0  0  0999 V2000
    4.3598   -0.1092   -0.2398 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7636    1.2423   -0.0936 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4041    1.1377    0.5047 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5364    0.3678   -0.5008 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0280   -1.0282   -0.5372 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4279   -1.2489   -0.1319 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1310   -1.8606    0.3922 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2140   -1.9286   -0.2471 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7951   -0.5781   -0.4196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0131   -0.4027    0.4499 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1178   -1.3585    0.0745 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3175   -0.5356   -0.2748 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8678    0.8886   -0.4004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5901    0.9522    0.4481 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7677    2.0768    0.0038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5368    1.7625   -0.7707 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1283    0.5567   -0.1066 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1642   -0.2106    0.5463 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9373   -0.1356   -1.2102 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3758    1.9040    0.5864 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7204    1.8073   -1.0570 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9624    2.1299    0.7260 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4387    0.4954    1.4114 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7054    0.8803   -1.4854 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8176   -1.4455   -1.5655 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4872   -1.6743    0.9131 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8439   -2.0813   -0.7750 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5849   -2.8342    0.6088 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0432   -1.2627    1.3278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8703   -2.6313    0.3365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0797   -2.4514   -1.2391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1607   -0.4881   -1.4839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6892   -0.6959    1.4889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8299   -1.9947   -0.8001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3967   -2.0477    0.8952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7516   -0.8378   -1.2567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1423   -0.6334    0.4622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6503    1.2173   -1.4153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6384    1.5737    0.0263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9668    1.1710    1.4920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4524    2.7234    0.8760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3801    2.7830   -0.6325 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1221    2.6235   -0.8457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8068    1.4213   -1.8105 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0533    0.7604    1.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
  6  1  1  0
 17  9  1  0
 17  4  1  0
 14 10  1  0
  1 18  1  0
  1 19  1  0
  2 20  1  0
  2 21  1  0
  3 22  1  0
  3 23  1  0
  4 24  1  0
  5 25  1  0
  6 26  1  0
  6 27  1  0
  7 28  1  0
  7 29  1  0
  8 30  1  0
  8 31  1  0
  9 32  1  0
 10 33  1  0
 11 34  1  0
 11 35  1  0
 12 36  1  0
 12 37  1  0
 13 38  1  0
 13 39  1  0
 14 40  1  0
 15 41  1  0
 15 42  1  0
 16 43  1  0
 16 44  1  0
 17 45  1  0
M  END

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0      12.042   1.041   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      11.519  -0.407   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      10.003  -0.678   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       9.010   0.499   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       9.533   1.947   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      11.049   2.218   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       8.541   3.125   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       7.025   2.854   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.502   1.405   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       7.494   0.228   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.971  -1.221   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.455  -1.492   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.462  -0.314   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.986   1.134   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.770   2.079   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.495   1.215   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.923  -0.264   0.000  0.00  0.00           C+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5   10                                                  
CONECT    5    4    6    7                                                  
CONECT    6    5    1                                                       
CONECT    7    5    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   14                                                  
CONECT   10    9    4   11                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   17                                                  
CONECT   14   13    9   15                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   13                                                       
MASTER        0    0    0    0    0    0    0    0   17    0   40    0
END

COMPND    HMDB0252914
HETATM    1  C1  UNL     1       4.360  -0.109  -0.240  1.00  0.00           C  
HETATM    2  C2  UNL     1       3.764   1.242  -0.094  1.00  0.00           C  
HETATM    3  C3  UNL     1       2.404   1.138   0.505  1.00  0.00           C  
HETATM    4  C4  UNL     1       1.536   0.368  -0.501  1.00  0.00           C  
HETATM    5  C5  UNL     1       2.028  -1.028  -0.537  1.00  0.00           C  
HETATM    6  C6  UNL     1       3.428  -1.249  -0.132  1.00  0.00           C  
HETATM    7  C7  UNL     1       1.131  -1.861   0.392  1.00  0.00           C  
HETATM    8  C8  UNL     1      -0.214  -1.929  -0.247  1.00  0.00           C  
HETATM    9  C9  UNL     1      -0.795  -0.578  -0.420  1.00  0.00           C  
HETATM   10  C10 UNL     1      -2.013  -0.403   0.450  1.00  0.00           C  
HETATM   11  C11 UNL     1      -3.118  -1.359   0.074  1.00  0.00           C  
HETATM   12  C12 UNL     1      -4.317  -0.536  -0.275  1.00  0.00           C  
HETATM   13  C13 UNL     1      -3.868   0.889  -0.400  1.00  0.00           C  
HETATM   14  C14 UNL     1      -2.590   0.952   0.448  1.00  0.00           C  
HETATM   15  C15 UNL     1      -1.768   2.077   0.004  1.00  0.00           C  
HETATM   16  C16 UNL     1      -0.537   1.763  -0.771  1.00  0.00           C  
HETATM   17  C17 UNL     1       0.128   0.557  -0.107  1.00  0.00           C  
HETATM   18  H1  UNL     1       5.164  -0.211   0.546  1.00  0.00           H  
HETATM   19  H2  UNL     1       4.937  -0.136  -1.210  1.00  0.00           H  
HETATM   20  H3  UNL     1       4.376   1.904   0.586  1.00  0.00           H  
HETATM   21  H4  UNL     1       3.720   1.807  -1.057  1.00  0.00           H  
HETATM   22  H5  UNL     1       1.962   2.130   0.726  1.00  0.00           H  
HETATM   23  H6  UNL     1       2.439   0.495   1.411  1.00  0.00           H  
HETATM   24  H7  UNL     1       1.705   0.880  -1.485  1.00  0.00           H  
HETATM   25  H8  UNL     1       1.818  -1.445  -1.566  1.00  0.00           H  
HETATM   26  H9  UNL     1       3.487  -1.674   0.913  1.00  0.00           H  
HETATM   27  H10 UNL     1       3.844  -2.081  -0.775  1.00  0.00           H  
HETATM   28  H11 UNL     1       1.585  -2.834   0.609  1.00  0.00           H  
HETATM   29  H12 UNL     1       1.043  -1.263   1.328  1.00  0.00           H  
HETATM   30  H13 UNL     1      -0.870  -2.631   0.336  1.00  0.00           H  
HETATM   31  H14 UNL     1      -0.080  -2.451  -1.239  1.00  0.00           H  
HETATM   32  H15 UNL     1      -1.161  -0.488  -1.484  1.00  0.00           H  
HETATM   33  H16 UNL     1      -1.689  -0.696   1.489  1.00  0.00           H  
HETATM   34  H17 UNL     1      -2.830  -1.995  -0.800  1.00  0.00           H  
HETATM   35  H18 UNL     1      -3.397  -2.048   0.895  1.00  0.00           H  
HETATM   36  H19 UNL     1      -4.752  -0.838  -1.257  1.00  0.00           H  
HETATM   37  H20 UNL     1      -5.142  -0.633   0.462  1.00  0.00           H  
HETATM   38  H21 UNL     1      -3.650   1.217  -1.415  1.00  0.00           H  
HETATM   39  H22 UNL     1      -4.638   1.574   0.026  1.00  0.00           H  
HETATM   40  H23 UNL     1      -2.967   1.171   1.492  1.00  0.00           H  
HETATM   41  H24 UNL     1      -1.452   2.723   0.876  1.00  0.00           H  
HETATM   42  H25 UNL     1      -2.380   2.783  -0.633  1.00  0.00           H  
HETATM   43  H26 UNL     1       0.122   2.624  -0.846  1.00  0.00           H  
HETATM   44  H27 UNL     1      -0.807   1.421  -1.811  1.00  0.00           H  
HETATM   45  H28 UNL     1       0.053   0.760   1.001  1.00  0.00           H  
CONECT    1    2    6   18   19
CONECT    2    3   20   21
CONECT    3    4   22   23
CONECT    4    5   17   24
CONECT    5    6    7   25
CONECT    6   26   27
CONECT    7    8   28   29
CONECT    8    9   30   31
CONECT    9   10   17   32
CONECT   10   11   14   33
CONECT   11   12   34   35
CONECT   12   13   36   37
CONECT   13   14   38   39
CONECT   14   15   40
CONECT   15   16   41   42
CONECT   16   17   43   44
CONECT   17   45
END

HMDB0252914
     RDKit          3D
Gonane
 45 48  0  0  0  0  0  0  0  0999 V2000
    4.3598   -0.1092   -0.2398 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7636    1.2423   -0.0936 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4041    1.1377    0.5047 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5364    0.3678   -0.5008 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0280   -1.0282   -0.5372 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4279   -1.2489   -0.1319 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1310   -1.8606    0.3922 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2140   -1.9286   -0.2471 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7951   -0.5781   -0.4196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0131   -0.4027    0.4499 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1178   -1.3585    0.0745 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3175   -0.5356   -0.2748 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8678    0.8886   -0.4004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5901    0.9522    0.4481 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7677    2.0768    0.0038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5368    1.7625   -0.7707 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1283    0.5567   -0.1066 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1642   -0.2106    0.5463 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9373   -0.1356   -1.2102 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3758    1.9040    0.5864 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7204    1.8073   -1.0570 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9624    2.1299    0.7260 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4387    0.4954    1.4114 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7054    0.8803   -1.4854 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8176   -1.4455   -1.5655 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4872   -1.6743    0.9131 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8439   -2.0813   -0.7750 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5849   -2.8342    0.6088 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0432   -1.2627    1.3278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8703   -2.6313    0.3365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0797   -2.4514   -1.2391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1607   -0.4881   -1.4839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6892   -0.6959    1.4889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8299   -1.9947   -0.8001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3967   -2.0477    0.8952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7516   -0.8378   -1.2567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1423   -0.6334    0.4622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6503    1.2173   -1.4153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6384    1.5737    0.0263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9668    1.1710    1.4920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4524    2.7234    0.8760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3801    2.7830   -0.6325 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1221    2.6235   -0.8457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8068    1.4213   -1.8105 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0533    0.7604    1.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
  6  1  1  0
 17  9  1  0
 17  4  1  0
 14 10  1  0
  1 18  1  0
  1 19  1  0
  2 20  1  0
  2 21  1  0
  3 22  1  0
  3 23  1  0
  4 24  1  0
  5 25  1  0
  6 26  1  0
  6 27  1  0
  7 28  1  0
  7 29  1  0
  8 30  1  0
  8 31  1  0
  9 32  1  0
 10 33  1  0
 11 34  1  0
 11 35  1  0
 12 36  1  0
 12 37  1  0
 13 38  1  0
 13 39  1  0
 14 40  1  0
 15 41  1  0
 15 42  1  0
 16 43  1  0
 16 44  1  0
 17 45  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₁₇H₂₈

Average Molecular Weight

232.411

Monoisotopic Molecular Weight

232.219100902

IUPAC Name

tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecane

Traditional Name

tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecane

CAS Registry Number

Not Available

SMILES

C1CC2CCC3C(CCC4CCCCC34)C2C1

InChI Identifier

InChI=1S/C17H28/c1-2-6-14-12(4-1)8-10-17-15-7-3-5-13(15)9-11-16(14)17/h12-17H,1-11H2

InChI Key

UACIBCPNAKBWHX-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as steroids and steroid derivatives. Steroids and steroid derivatives are compounds based on the cyclopenta[a]phenanthrene carbon skeleton, partially or completely hydrogenated; there are usually methyl groups at C-10 and C-13, and often an alkyl group at C-17. By extension, one or more bond scissions, ring expansions and/or ring contractions of the skeleton may have occurred.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Not Available

Direct Parent

Steroids and steroid derivatives

Alternative Parents

Substituents

Steroid
Polycyclic hydrocarbon
Saturated hydrocarbon
Hydrocarbon
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

a ring (STERONE-RING )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	5.71	ALOGPS
logP	5.22	ChemAxon
logS	-6.6	ALOGPS
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	0	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	0 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	72.5 m³·mol⁻¹	ChemAxon
Polarizability	30.25 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M-2H]-	196.652	30932474
DeepCCS	[M+Na]+	172.399	30932474
AllCCS	[M+H]+	161.2	32859911
AllCCS	[M+H-H2O]+	157.6	32859911
AllCCS	[M+NH4]+	164.6	32859911
AllCCS	[M+Na]+	165.5	32859911
AllCCS	[M-H]-	168.5	32859911
AllCCS	[M+Na-2H]-	168.5	32859911
AllCCS	[M+HCOO]-	168.7	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Gonane	C1CC2CCC3C(CCC4CCCCC34)C2C1	2079.5	Standard polar	33892256
Gonane	C1CC2CCC3C(CCC4CCCCC34)C2C1	1880.6	Standard non polar	33892256
Gonane	C1CC2CCC3C(CCC4CCCCC34)C2C1	1938.8	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Gonane GC-MS (Non-derivatized) - 70eV, Positive	splash10-0udi-4890000000-5f2b2ebf637a76d06910	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Gonane GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gonane 10V, Positive-QTOF	splash10-001i-0090000000-0844b8d423889bac4f10	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gonane 20V, Positive-QTOF	splash10-001i-0090000000-a5c1a64f87d0ec04204f	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gonane 40V, Positive-QTOF	splash10-000t-9400000000-106b5181a487ecdf5caa	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gonane 10V, Negative-QTOF	splash10-001i-0090000000-72dc422ffec8c4454e2a	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gonane 20V, Negative-QTOF	splash10-001i-0090000000-72dc422ffec8c4454e2a	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gonane 40V, Negative-QTOF	splash10-003r-0090000000-0d512be667021151596a	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

1077

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Gonane

METLIN ID

Not Available

PubChem Compound

1108

PDB ID

Not Available

ChEBI ID

137337

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for Gonane (HMDB0252914)

MOL for HMDB0252914 (Gonane)

3D MOL for HMDB0252914 (Gonane)

3D SDF for HMDB0252914 (Gonane)

3D-SDF for HMDB0252914 (Gonane)

PDB for HMDB0252914 (Gonane)

3D PDB for HMDB0252914 (Gonane)

SMILES for HMDB0252914 (Gonane)

INCHI for HMDB0252914 (Gonane)

Structure for HMDB0252914 (Gonane)

3D Structure for HMDB0252914 (Gonane)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra